# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b6816886-35a3-426e-96c0-7f4816231812/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for CsXeF7 / P2_13 (198) / materials id 29513](https://mdr.nims.go.jp/datasets/f6ba6801-84d1-4596-92f5-8be0c12eb1ce)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "P2_13"  number: 198  Hall_symbol: "P 2ac 2ab 3"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     8.604529630000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.604529630000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.604529630000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.106887490000000,  0.696283850000000,  0.120638180000000 ]    mass: 18.998403  - symbol: F  # 2    coordinates: [  0.606887490000000,  0.803716150000000,  0.879361820000000 ]    mass: 18.998403  - symbol: F  # 3    coordinates: [  0.893112510000000,  0.196283850000000,  0.379361820000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.803716150000000,  0.879361820000000,  0.606887490000000 ]    mass: 18.998403  - symbol: F  # 5    coordinates: [  0.379361820000000,  0.893112510000000,  0.196283850000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.879361820000000,  0.606887490000000,  0.803716150000000 ]    mass: 18.998403  - symbol: F  # 7    coordinates: [  0.696283850000000,  0.120638180000000,  0.106887490000000 ]    mass: 18.998403  - symbol: F  # 8    coordinates: [  0.120638180000000,  0.106887490000000,  0.696283850000000 ]    mass: 18.998403  - symbol: F  # 9    coordinates: [  0.172553630000000,  0.348703690000000,  0.413541550000000 ]    mass: 18.998403  - symbol: F  # 10    coordinates: [  0.413541550000000,  0.172553630000000,  0.348703690000000 ]    mass: 18.998403  - symbol: F  # 11    coordinates: [  0.348703690000000,  0.413541550000000,  0.172553630000000 ]    mass: 18.998403  - symbol: F  # 12    coordinates: [  0.151296310000000,  0.586458450000000,  0.672553630000000 ]    mass: 18.998403  - symbol: F  # 13    coordinates: [  0.913541550000000,  0.327446370000000,  0.651296310000000 ]    mass: 18.998403  - symbol: F  # 14    coordinates: [  0.651296310000000,  0.913541550000000,  0.327446370000000 ]    mass: 18.998403  - symbol: F  # 15    coordinates: [  0.086458450000000,  0.827446370000000,  0.848703690000000 ]    mass: 18.998403  - symbol: F  # 16    coordinates: [  0.586458450000000,  0.672553630000000,  0.151296310000000 ]    mass: 18.998403  - symbol: F  # 17    coordinates: [  0.848703690000000,  0.086458450000000,  0.827446370000000 ]    mass: 18.998403  - symbol: F  # 18    coordinates: [  0.672553630000000,  0.151296310000000,  0.586458450000000 ]    mass: 18.998403  - symbol: F  # 19    coordinates: [  0.827446370000000,  0.848703690000000,  0.086458450000000 ]    mass: 18.998403  - symbol: F  # 20    coordinates: [  0.327446370000000,  0.651296310000000,  0.913541550000000 ]    mass: 18.998403  - symbol: F  # 21    coordinates: [  0.545398830000000,  0.545398830000000,  0.545398830000000 ]    mass: 18.998403  - symbol: F  # 22    coordinates: [  0.954601170000000,  0.454601170000000,  0.045398830000000 ]    mass: 18.998403  - symbol: F  # 23    coordinates: [  0.045398830000000,  0.954601170000000,  0.454601170000000 ]    mass: 18.998403  - symbol: F  # 24    coordinates: [  0.454601170000000,  0.045398830000000,  0.954601170000000 ]    mass: 18.998403  - symbol: F  # 25    coordinates: [  0.393112510000000,  0.303716150000000,  0.620638180000000 ]    mass: 18.998403  - symbol: F  # 26    coordinates: [  0.620638180000000,  0.393112510000000,  0.303716150000000 ]    mass: 18.998403  - symbol: F  # 27    coordinates: [  0.303716150000000,  0.620638180000000,  0.393112510000000 ]    mass: 18.998403  - symbol: F  # 28    coordinates: [  0.196283850000000,  0.379361820000000,  0.893112510000000 ]    mass: 18.998403  - symbol: Xe # 29    coordinates: [  0.596642120000000,  0.903357880000000,  0.096642120000000 ]    mass: 131.293000  - symbol: Xe # 30    coordinates: [  0.903357880000000,  0.096642120000000,  0.596642120000000 ]    mass: 131.293000  - symbol: Xe # 31    coordinates: [  0.096642120000000,  0.596642120000000,  0.903357880000000 ]    mass: 131.293000  - symbol: Xe # 32    coordinates: [  0.403357880000000,  0.403357880000000,  0.403357880000000 ]    mass: 131.293000  - symbol: Cs # 33    coordinates: [  0.900492890000000,  0.599507110000000,  0.400492890000000 ]    mass: 132.905452  - symbol: Cs # 34    coordinates: [  0.599507110000000,  0.400492890000000,  0.900492890000000 ]    mass: 132.905452  - symbol: Cs # 35    coordinates: [  0.400492890000000,  0.900492890000000,  0.599507110000000 ]    mass: 132.905452  - symbol: Cs # 36    coordinates: [  0.099507110000000,  0.099507110000000,  0.099507110000000 ]    mass: 132.905452  reciprocal_lattice: # without 2pi  - [     0.116217857686661,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.116217857686661,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.116217857686661 ] # c*unit_cell:  lattice:  - [     8.604529630000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.604529630000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.604529630000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.106887490000000,  0.696283850000000,  0.120638180000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.606887490000000,  0.803716150000000,  0.879361820000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.893112510000000,  0.196283850000000,  0.379361820000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.803716150000000,  0.879361820000000,  0.606887490000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.379361820000000,  0.893112510000000,  0.196283850000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.879361820000000,  0.606887490000000,  0.803716150000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 7    coordinates: [  0.696283850000000,  0.120638180000000,  0.106887490000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.120638180000000,  0.106887490000000,  0.696283850000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 9    coordinates: [  0.172553630000000,  0.348703690000000,  0.413541550000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.413541550000000,  0.172553630000000,  0.348703690000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 11    coordinates: [  0.348703690000000,  0.413541550000000,  0.172553630000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.151296310000000,  0.586458450000000,  0.672553630000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 13    coordinates: [  0.913541550000000,  0.327446370000000,  0.651296310000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.651296310000000,  0.913541550000000,  0.327446370000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 15    coordinates: [  0.086458450000000,  0.827446370000000,  0.848703690000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 16    coordinates: [  0.586458450000000,  0.672553630000000,  0.151296310000000 ]    mass: 18.998403    reduced_to: 16  - symbol: F  # 17    coordinates: [  0.848703690000000,  0.086458450000000,  0.827446370000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.672553630000000,  0.151296310000000,  0.586458450000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 19    coordinates: [  0.827446370000000,  0.848703690000000,  0.086458450000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.327446370000000,  0.651296310000000,  0.913541550000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 21    coordinates: [  0.545398830000000,  0.545398830000000,  0.545398830000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.954601170000000,  0.454601170000000,  0.045398830000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 23    coordinates: [  0.045398830000000,  0.954601170000000,  0.454601170000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 24    coordinates: [  0.454601170000000,  0.045398830000000,  0.954601170000000 ]    mass: 18.998403    reduced_to: 24  - symbol: F  # 25    coordinates: [  0.393112510000000,  0.303716150000000,  0.620638180000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.620638180000000,  0.393112510000000,  0.303716150000000 ]    mass: 18.998403    reduced_to: 26  - symbol: F  # 27    coordinates: [  0.303716150000000,  0.620638180000000,  0.393112510000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 28    coordinates: [  0.196283850000000,  0.379361820000000,  0.893112510000000 ]    mass: 18.998403    reduced_to: 28  - symbol: Xe # 29    coordinates: [  0.596642120000000,  0.903357880000000,  0.096642120000000 ]    mass: 131.293000    reduced_to: 29  - symbol: Xe # 30    coordinates: [  0.903357880000000,  0.096642120000000,  0.596642120000000 ]    mass: 131.293000    reduced_to: 30  - symbol: Xe # 31    coordinates: [  0.096642120000000,  0.596642120000000,  0.903357880000000 ]    mass: 131.293000    reduced_to: 31  - symbol: Xe # 32    coordinates: [  0.403357880000000,  0.403357880000000,  0.403357880000000 ]    mass: 131.293000    reduced_to: 32  - symbol: Cs # 33    coordinates: [  0.900492890000000,  0.599507110000000,  0.400492890000000 ]    mass: 132.905452    reduced_to: 33  - symbol: Cs # 34    coordinates: [  0.599507110000000,  0.400492890000000,  0.900492890000000 ]    mass: 132.905452    reduced_to: 34  - symbol: Cs # 35    coordinates: [  0.400492890000000,  0.900492890000000,  0.599507110000000 ]    mass: 132.905452    reduced_to: 35  - symbol: Cs # 36    coordinates: [  0.099507110000000,  0.099507110000000,  0.099507110000000 ]    mass: 132.905452    reduced_to: 36supercell:  lattice:  - [     8.604529630000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.604529630000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.604529630000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.106887490000000,  0.696283850000000,  0.120638180000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.606887490000000,  0.803716150000000,  0.879361820000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.893112510000000,  0.196283850000000,  0.379361820000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.803716150000000,  0.879361820000000,  0.606887490000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.379361820000000,  0.893112510000000,  0.196283850000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.879361820000000,  0.606887490000000,  0.803716150000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 7    coordinates: [  0.696283850000000,  0.120638180000000,  0.106887490000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.120638180000000,  0.106887490000000,  0.696283850000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 9    coordinates: [  0.172553630000000,  0.348703690000000,  0.413541550000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.413541550000000,  0.172553630000000,  0.348703690000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 11    coordinates: [  0.348703690000000,  0.413541550000000,  0.172553630000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.151296310000000,  0.586458450000000,  0.672553630000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 13    coordinates: [  0.913541550000000,  0.327446370000000,  0.651296310000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.651296310000000,  0.913541550000000,  0.327446370000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 15    coordinates: [  0.086458450000000,  0.827446370000000,  0.848703690000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 16    coordinates: [  0.586458450000000,  0.672553630000000,  0.151296310000000 ]    mass: 18.998403    reduced_to: 16  - symbol: F  # 17    coordinates: [  0.848703690000000,  0.086458450000000,  0.827446370000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.672553630000000,  0.151296310000000,  0.586458450000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 19    coordinates: [  0.827446370000000,  0.848703690000000,  0.086458450000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.327446370000000,  0.651296310000000,  0.913541550000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 21    coordinates: [  0.545398830000000,  0.545398830000000,  0.545398830000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.954601170000000,  0.454601170000000,  0.045398830000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 23    coordinates: [  0.045398830000000,  0.954601170000000,  0.454601170000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 24    coordinates: [  0.454601170000000,  0.045398830000000,  0.954601170000000 ]    mass: 18.998403    reduced_to: 24  - symbol: F  # 25    coordinates: [  0.393112510000000,  0.303716150000000,  0.620638180000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.620638180000000,  0.393112510000000,  0.303716150000000 ]    mass: 18.998403    reduced_to: 26  - symbol: F  # 27    coordinates: [  0.303716150000000,  0.620638180000000,  0.393112510000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 28    coordinates: [  0.196283850000000,  0.379361820000000,  0.893112510000000 ]    mass: 18.998403    reduced_to: 28  - symbol: Xe # 29    coordinates: [  0.596642120000000,  0.903357880000000,  0.096642120000000 ]    mass: 131.293000    reduced_to: 29  - symbol: Xe # 30    coordinates: [  0.903357880000000,  0.096642120000000,  0.596642120000000 ]    mass: 131.293000    reduced_to: 30  - symbol: Xe # 31    coordinates: [  0.096642120000000,  0.596642120000000,  0.903357880000000 ]    mass: 131.293000    reduced_to: 31  - symbol: Xe # 32    coordinates: [  0.403357880000000,  0.403357880000000,  0.403357880000000 ]    mass: 131.293000    reduced_to: 32  - symbol: Cs # 33    coordinates: [  0.900492890000000,  0.599507110000000,  0.400492890000000 ]    mass: 132.905452    reduced_to: 33  - symbol: Cs # 34    coordinates: [  0.599507110000000,  0.400492890000000,  0.900492890000000 ]    mass: 132.905452    reduced_to: 34  - symbol: Cs # 35    coordinates: [  0.400492890000000,  0.900492890000000,  0.599507110000000 ]    mass: 132.905452    reduced_to: 35  - symbol: Cs # 36    coordinates: [  0.099507110000000,  0.099507110000000,  0.099507110000000 ]    mass: 132.905452    reduced_to: 36displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0223402200000000, -0.0112861700000000, -0.0023580400000000 ]  - [   0.0005353200000000,  0.0002308400000000,  0.0001337300000000 ]  - [  -0.0003709800000000, -0.0000045600000000, -0.0002415300000000 ]  - [   0.0000623600000000, -0.0001851300000000,  0.0003204200000000 ]  - [   0.0025560400000000,  0.0007052800000000, -0.0003894700000000 ]  - [  -0.0023664700000000, -0.0000958900000000, -0.0012241400000000 ]  - [   0.0002042800000000,  0.0001171100000000,  0.0003617500000000 ]  - [   0.0001767200000000,  0.0003609900000000,  0.0000118200000000 ]  - [  -0.0011053900000000, -0.0006318400000000,  0.0002558300000000 ]  - [   0.0001868400000000, -0.0011363000000000, -0.0005658900000000 ]  - [   0.0000980400000000, -0.0005626900000000, -0.0000411200000000 ]  - [   0.0003611700000000, -0.0001443700000000, -0.0016151400000000 ]  - [   0.0001836600000000,  0.0009715100000000,  0.0005670200000000 ]  - [   0.0008215100000000,  0.0001312400000000,  0.0008918700000000 ]  - [  -0.0019642800000000,  0.0010855300000000,  0.0002882600000000 ]  - [   0.0001515300000000, -0.0006217900000000,  0.0005673100000000 ]  - [  -0.0005595900000000, -0.0001563000000000,  0.0009743500000000 ]  - [  -0.0007578800000000,  0.0005401100000000, -0.0001737000000000 ]  - [   0.0058657200000000, -0.0025910600000000,  0.0001306700000000 ]  - [   0.0018748500000000, -0.0033815600000000, -0.0104466500000000 ]  - [   0.0004435700000000,  0.0002595100000000,  0.0002038200000000 ]  - [   0.0010511400000000,  0.0077411300000000,  0.0063627200000000 ]  - [   0.0001329100000000, -0.0002441200000000, -0.0002485300000000 ]  - [   0.0001010600000000, -0.0000299300000000,  0.0001669200000000 ]  - [  -0.0004063700000000, -0.0001092800000000,  0.0004726300000000 ]  - [   0.0005839400000000, -0.0003187000000000, -0.0000647200000000 ]  - [   0.0005738000000000, -0.0003455500000000,  0.0007047400000000 ]  - [  -0.0012059700000000,  0.0010441500000000,  0.0000771000000000 ]  - [  -0.0036486300000000, -0.0011108700000000,  0.0011197900000000 ]  - [  -0.0010347800000000,  0.0008550600000000,  0.0008635300000000 ]  - [   0.0201426800000000,  0.0085003400000000,  0.0063891000000000 ]  - [  -0.0016547600000000,  0.0000305000000000, -0.0021761100000000 ]  - [   0.0012608800000000,  0.0006429000000000, -0.0015105100000000 ]  - [  -0.0003203900000000,  0.0002307300000000, -0.0002382800000000 ]  - [  -0.0001273700000000, -0.0003027600000000,  0.0002126200000000 ]  - [   0.0004950500000000, -0.0001880800000000,  0.0002178300000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - 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